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Function to clean and compress output #6

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oliverfleetwood opened this issue Jun 30, 2020 · 0 comments

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oliverfleetwood commented Jun 30, 2020

files to create

one xtc file per point and iteration. The first frame should be the restrained output coordinates. The other frames are the swarm outputcoordiantes.

To keep

all pull xvg files

Files to remove

TPR files
Log files
checkpoints
gro files, not for the last iteration though
mdp files
energy files etc.
...

Make this a script that you can call from the command line with the iterations to clean and compress as optional arguments.

oliverfleetwood added the newfeature label

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